3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium

C56H78N6O2S2+2 — CID 173116702

About 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium

3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium (PubChem CID 173116702) has the molecular formula C56H78N6O2S2+2 and a molecular weight of 931.41 g/mol. Its IUPAC name is 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium.

Molecular Properties

• Compound Name: 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
• PubChem CID: 173116702
• Molecular Formula: C56H78N6O2S2+2
• Molecular Weight: 931.41 g/mol
• Exact Mass: 930.56
• IUPAC Name: 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium
• SMILES: CN(CCC[N+](C)(C)CCSSCC[N+](C)(C)CCCN(C)c1ccc(C=CC23OCCN2c2ccccc2C3(C)C)cc1)c1ccc(C=CC23OCCN2c2ccccc2C3(C)C)cc1
• InChI: InChI=1S/C56H78N6O2S2/c1-53(2)49-17-11-13-19-51(49)59-35-41-63-55(53,59)31-29-45-21-25-47(26-22-45)57(5)33-15-37-61(7,8)39-43-65-66-44-40-62(9,10)38-16-34-58(6)48-27-23-46(24-28-48)30-32-56-54(3,4)50-18-12-14-20-52(50)60(56)36-42-64-56/h11-14,17-32H,15-16,33-44H2,1-10H3/q+2
• InChIKey: XDVDNTMTBSKCBZ-UHFFFAOYSA-N
• XLogP: 10.65
• TPSA: 31.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 21
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	931.41
LogP ≤ 5	10.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?

The IUPAC name of 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium (CID 173116702) is 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium.

What is the SMILES notation for 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?

The canonical SMILES for 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium is CN(CCC[N+](C)(C)CCSSCC[N+](C)(C)CCCN(C)c1ccc(C=CC23OCCN2c2ccccc2C3(C)C)cc1)c1ccc(C=CC23OCCN2c2ccccc2C3(C)C)cc1.

What is the InChIKey of 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?

The InChIKey is XDVDNTMTBSKCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H78N6O2S2/c1-53(2)49-17-11-13-19-51(49)59-35-41-63-55(53,59)31-29-45-21-25-47(26-22-45)57(5)33-15-37-61(7,8)39-43-65-66-44-40-62(9,10)38-16-34-58(6)48-27-23-46(24-28-48)30-32-56-54(3,4)50-18-12-14-20-52(50)60(56)36-42-64-56/h11-14,17-32H,15-16,33-44H2,1-10H3/q+2.

What are the key properties of 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium?

3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium has a molecular weight of 931.41 g/mol, XLogP of 10.65, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-[2-[2-[3-[4-[2-(4,4-dimethyl-1,2-dihydro-[1,3]oxazolo[3,2-a]indol-3a-yl)ethenyl]-N-methylanilino]propyl-dimethylazaniumyl]ethyldisulfanyl]ethyl]-dimethylazanium is sourced from PubChem (CID 173116702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).